(2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

C21H20F2N2O3S — CID 93187313

IUPAC(2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOCC(=O)N1CCS[C@@]12C(=O)N(Cc1c(F)cccc1F)c1ccc(C)cc12
InChIInChI=1S/C21H20F2N2O3S/c1-13-6-7-18-15(10-13)21(25(8-9-29-21)19(26)12-28-2)20(27)24(18)11-14-16(22)4-3-5-17(14)23/h3-7,10H,8-9,11-12H2,1-2H3/t21-/m0/s1
InChIKeyOEGKANNTKGSYRZ-NRFANRHFSA-N
MW418.47 g/mol
LogP3.19
Rot. Bonds4

About (2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

(2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93187313) has the molecular formula C21H20F2N2O3S and a molecular weight of 418.47 g/mol. Its IUPAC name is (2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93187313
Molecular FormulaC21H20F2N2O3S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name(2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOCC(=O)N1CCS[C@@]12C(=O)N(Cc1c(F)cccc1F)c1ccc(C)cc12
InChIInChI=1S/C21H20F2N2O3S/c1-13-6-7-18-15(10-13)21(25(8-9-29-21)19(26)12-28-2)20(27)24(18)11-14-16(22)4-3-5-17(14)23/h3-7,10H,8-9,11-12H2,1-2H3/t21-/m0/s1
InChIKeyOEGKANNTKGSYRZ-NRFANRHFSA-N
XLogP3.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxyacetyl)-5'-methyl-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016876
(2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187300
(2R)-1'-[(2,6-difluorophenyl)methyl]-3-(4-fluorobenzoyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187290
(2R)-1'-[(2,6-difluorophenyl)methyl]-3-(4-methoxybenzoyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187296
(2R)-3-(cyclopentanecarbonyl)-1'-[(2,6-difluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187308
3-(cyclobutanecarbonyl)-1'-[(2,6-difluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 42839223
3-[[(2R)-3-(2-methoxyacetyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187409
(2R)-1'-[(2,6-difluorophenyl)methyl]-N-(4-methoxyphenyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185643
5'-chloro-1'-[(2-fluorophenyl)methyl]-3-(2-methoxyacetyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46151214
(2S)-5'-chloro-1'-[(2-fluorophenyl)methyl]-3-(2-methoxyacetyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186641
(2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methyl-3-(thiophene-2-carbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187294
(2S)-1'-[(2-fluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186236

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93187313) is (2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is COCC(=O)N1CCS[C@@]12C(=O)N(Cc1c(F)cccc1F)c1ccc(C)cc12.
What is the InChIKey of (2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is OEGKANNTKGSYRZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20F2N2O3S/c1-13-6-7-18-15(10-13)21(25(8-9-29-21)19(26)12-28-2)20(27)24(18)11-14-16(22)4-3-5-17(14)23/h3-7,10H,8-9,11-12H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 418.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-[(2,6-difluorophenyl)methyl]-3-(2-methoxyacetyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93187313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).